Keywords section

 

Equiv uses a set of instructions to process the data collection; these are contained in the file INFO.INP (a default version of it can be easily written by means of the smart program). Every instruction is specified by a keyword (card) of 4 characters written at the beginning of a line and using upper case letters; instructions may be, and generally are, followed by numerical parameters, written in free format in rows below the keyword.

Except the CELL and INTS cards, all the other cards can occur more than once in INFO.INP. Below, a list of KEYWORDS together with the parameters and a description is provided. Parameters are indicated in the following way:

- variable names beginning with a letter from i to n, included, stand for integer variables;

- variable names beginning with any other letter stand for real variables (that is, a number followed by a dot);

- a number n before a variable name stands for n variables of the same type (i.e., 5ilim = ilim1, ilim2, ... ilim5);

- a character variable n characters long is indicated with nXX.

Unless otherwise stated, in what follows, the term intensity will be used for real intensities as well as structure factors or square structure factors of the reflections.

The term star stands for the group formed by the equivalent reflections.

The file names are generally written in upper case letters, in order to emphasize them, but the correct mode of writing them (if upper or lower case letters) is shown in the Files section.

 

Keywords list (Alphabetic order):
CELL    CENT    CEQU    COPY    COND    DELX    DIST    ELIM
EQUI    EVAL    EXCL    FLOW    INCO    INFO    INTS    LIST
 LONG    MATR    MERG    ORDH    ORDT    RANK    SEAR    SCAL
 SELE    SETZ    SHOR    SIGM    SMIS    SMRT    SORT    SOUT
 SPEC    STAT    STOP    SWAP    SYMM    THET    TITL    TRAS
 USRC    WEAK

 

Keyword

Parameters

Description

CELL

7f

 Input cell data: a, b, c, alpha, beta, gamma and wavelength; CELL must be provided if THET and/or DIST Kwd's are used.

Only one CELL card is allowed in INFO.INP
CENT

icentro, icsog

If  icentro.eq.1 and isym.eq.17 (-1 point group), the file CENTRO.OUT is generated containing pairs of centro-symmetrical reflections (together with some statistics on each pair). If icentro.eq.0, the CENTRO.OUT file is closed.

The content of the file CENTRO.OUT is also reported in output.txt, for those pairs whose d/s (difference/standard dev.) is greater or equal to icsog.

More than one CENT card is allowed, but the file CENTRO.OUT is always opened as a new one; however, the output.txt file will record all the relevant pairs, according to the icsog value.

When closing an analysis with "CENT/0 icsog", it is the latter icsog value entered which is used, and not that from the previous "CENT/1 icsog" card. To perform the analysis on whatever data file, the triclinic symmetry (17) must always be chosen (independently by the real symmetry).
CEQU icq

Writes the file DIST.HKL in: DAT0i.OUT if icq=i=1,...,5; DUMMY.INP if icq=6; DATA.INP if icq=0. See also the DIST card.
COPY i1, i2, i3

Copies files: equstat processes directly the DUMMY.INP working file, whose information (reflections) are loaded as a whole in memory. Because the data collection contained in DATA.INP can be fairly large, the latter file can be splitted in several segments (up to 5) using the THET or SMIS Kwd's; these last 2 Kwd's generate the files DATA0i.OUT (i=1,5) which can be copied in DUMMY.INP by means of  the COPY card.